Task 38600942
| Name | BACE_A15_A11_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND4005_0 |
| Workunit | 31555589 |
| Created | 9 Apr 2026, 8:45:46 UTC |
| Sent | 9 Apr 2026, 8:45:52 UTC |
| Report deadline | 14 Apr 2026, 8:45:52 UTC |
| Received | 9 Apr 2026, 22:18:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621752 |
| Run time | 6 hours 16 min 30 sec |
| CPU time | 5 hours 2 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,492.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 606.16 MB |
| Peak swap size | 6.82 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:42:18 (172712): wrapper (7.9.26016): starting
14:42:18 (172712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A11_0.pdb
QB_A15_A11_0.xml
QB_A15_A11.inpcrd
QB_A15_A11_input.yaml
QB_A15_A11.pdb
QB_A15_A11.prmtop
QB_A15_A11_sys.xml
run.bat
run.sh
14:42:20 (172712): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:42:20 (172712): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835558} normal block at 0x000001BD8151E070, 8 bytes long.
Data: < I > 00 00 49 81 BD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001BD83145B70, 1080 bytes long.
Data: <t > 74 1C 02 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001BD81511820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:47:34 (147584): wrapper (7.9.26016): starting
19:47:34 (147584): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:14:03 (147584): C:/Windows/system32/cmd.exe exited; CPU time 12233.484375
00:14:03 (147584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 327487286 bytes.
Dumping objects ->
{1986} normal block at 0x000001BD7E90F7B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1975} normal block at 0x000001BD7E924F50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1964} normal block at 0x000001BD7E924E70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1953} normal block at 0x000001BD7E924CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1942} normal block at 0x000001BD7E925260, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1911} normal block at 0x000001BD7E9107D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1900} normal block at 0x000001BD7E90BE70, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1897} normal block at 0x000001BD7E927290, 8 bytes long.
Data: < ~ > 00 00 E0 7E BD 01 00 00
{1083} normal block at 0x000001BD7E90DBD0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x000001BD7E926CF0, 8 bytes long.
Data: <p| ~ > 70 7C 92 7E BD 01 00 00
{303} normal block at 0x000001BD7E912940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001BD7E927740, 16 bytes long.
Data: <x{ ~ > 78 7B 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001BD7E927560, 16 bytes long.
Data: <P{ ~ > 50 7B 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001BD7E9203C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001BD7E927510, 16 bytes long.
Data: <({ ~ > 28 7B 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BD7E926980, 16 bytes long.
Data: < { ~ > 00 7B 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BD7E927470, 16 bytes long.
Data: < z ~ > D8 7A 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BD7E927600, 16 bytes long.
Data: < z ~ > B0 7A 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BD7E924C40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001BD7E926A70, 16 bytes long.
Data: < ~ > C8 FB 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BD7E920DE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001BD7E927240, 16 bytes long.
Data: < ~ > A0 FB 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BD7E926E80, 16 bytes long.
Data: <x ~ > 78 FB 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BD7E9271F0, 16 bytes long.
Data: <P ~ > 50 FB 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BD7E926F20, 16 bytes long.
Data: <( ~ > 28 FB 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BD7E926930, 16 bytes long.
Data: < ~ > 00 FB 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BD7E9268E0, 16 bytes long.
Data: < ~ > D8 FA 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BD7E920A80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001BD7E926E30, 16 bytes long.
Data: < ~ > B0 FA 90 7E BD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BD7E90FAB0, 320 bytes long.
Data: <0n ~ ~ > 30 6E 92 7E BD 01 00 00 80 0A 92 7E BD 01 00 00
{282} normal block at 0x000001BD7E9276F0, 16 bytes long.
Data: < z ~ > 90 7A 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BD7E927650, 16 bytes long.
Data: <hz ~ > 68 7A 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BD7E920360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001BD7E927420, 16 bytes long.
Data: <@z ~ > 40 7A 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BD7E920FC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001BD7E927060, 16 bytes long.
Data: < y ~ > 88 79 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BD7E927330, 16 bytes long.
Data: <`y ~ > 60 79 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BD7E927150, 16 bytes long.
Data: <8y ~ > 38 79 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BD7E926ED0, 16 bytes long.
Data: < y ~ > 10 79 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BD7E927380, 16 bytes long.
Data: < x ~ > E8 78 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BD7E9274C0, 16 bytes long.
Data: < x ~ > C0 78 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BD7E9276A0, 16 bytes long.
Data: < N ~ > 00 4E 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BD7E924E00, 40 bytes long.
Data: < v ~ ~ > A0 76 92 7E BD 01 00 00 D0 07 91 7E BD 01 00 00
{268} normal block at 0x000001BD7E926F70, 16 bytes long.
Data: < x ~ > A0 78 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BD7E9275B0, 16 bytes long.
Data: <xx ~ > 78 78 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BD7E920900, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001BD7E926890, 16 bytes long.
Data: <Px ~ > 50 78 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BD7E927850, 992 bytes long.
Data: < h ~ ~ > 90 68 92 7E BD 01 00 00 00 09 92 7E BD 01 00 00
{100} normal block at 0x000001BD7E920E40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001BD7E91E430, 16 bytes long.
Data: < Q ~ > 80 51 92 7E BD 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001BD7E925180, 40 bytes long.
Data: <0 ~ @ ~ > 30 E4 91 7E BD 01 00 00 40 0E 92 7E BD 01 00 00
{77} normal block at 0x000001BD7E91E390, 16 bytes long.
Data: < $ > 80 EA 24 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001BD7E91E840, 16 bytes long.
Data: <@ $ > 40 E9 24 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001BD7E91E2A0, 16 bytes long.
Data: < W! > F8 57 21 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001BD7E91E7A0, 16 bytes long.
Data: < W! > D8 57 21 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001BD7E91ECF0, 16 bytes long.
Data: <P ! > 50 04 21 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BD7E91E610, 16 bytes long.
Data: <0 ! > 30 04 21 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BD7E91EC50, 16 bytes long.
Data: < ! > E0 02 21 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BD7E91E200, 16 bytes long.
Data: < ! > 10 04 21 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BD7E91E520, 16 bytes long.
Data: <p ! > 70 04 21 10 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BD7E91E5C0, 16 bytes long.
Data: < > 18 C0 1F 10 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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